Interaction of chlorine adatom with lithium adatom on opposite sides of graphene

International Conference on Mechanical Engineering and Applied Composite Materials

机械制造;材料科学

Dong, Meifeng^1 ; Song, Xinxiang^1

College of Science, China University of Petroleum (East China), Qingdao

266555, China^1

关键词: Adsorption system;    CO adsorption;    First-principles density functional theory;    Graphene sheets;    Single layer;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/307/1/012033/pdf
DOI  :  10.1088/1757-899X/307/1/012033

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Using first principles density functional theory, we study chlorine (Cl) and lithium (Li) adatoms co-adsorption properties on different sides of single-layer graphene sheet. Cl adatom gathers more charge and the adsorption system become more stable. But due to the effects of graphene, the interaction between Li and Cl adatoms is weakened and the lost charge of Li adatom is not all transferred from graphene to Cl adatom.